but-2-ynoxybenzene; 1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid

Systemtic Name: but-2-ynoxybenzene; 1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid Openeye Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene CAS Name: but-2-ynoxybenzene; 1-(phenylmethyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid IUPAC Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene Traditional Name: 1-benzyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene Formula: C23H27N2O5S+ MolecularWeight: 443.53588

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)O)CC2=CC=CC=C2

Isomeric SMILES

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C13H16N2O4S.C10H10O/c16-13(17)12-6-7-14(8-9-15(12)20(18)19)10-11-4-2-1-3-5-11;1-2-3-9-11-10-7-5-4-6-8-10/h1-5,12H,6-10H2;4-8H,9H2,1H3/p+1